ACCESSION: MSBNK-Eawag-EQ01100907
RECORD_TITLE: Edoxaban; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11009
CH$NAME: Edoxaban
CH$NAME: Edoxaban impurity 5
CH$NAME: N`-(5-chloranylpyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbonylamino]cyclohexyl]ethanediamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C24H30ClN7O4S
CH$EXACT_MASS: 547.1768511
CH$SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)NC3CC(CCC3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C
CH$IUPAC: InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)
CH$LINK: PUBCHEM CID:10280735
CH$LINK: INCHIKEY HGVDHZBSSITLCT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9810368
AC$INSTRUMENT: Q Exactive
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-575
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.818 min
MS$FOCUSED_ION: BASE_PEAK 548.1841
MS$FOCUSED_ION: PRECURSOR_M/Z 548.1841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 580986582.02
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-009x-9400000000-1a82f27142bf84f0ab46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.68
  67.0541 C5H7+ 1 67.0542 -2.02
  72.0444 C3H6NO+ 1 72.0444 -0.04
  76.0182 C5H2N+ 1 76.0182 -0.21
  77.0384 C6H5+ 1 77.0386 -2.21
  79.0543 C6H7+ 1 79.0542 0.45
  80.0495 C5H6N+ 1 80.0495 0.21
  84.9838 C4H2Cl+ 1 84.984 -1.27
  94.0652 C6H8N+ 1 94.0651 0.34
  95.0492 C6H7O+ 2 95.0491 0.51
  95.0729 C6H9N+ 1 95.073 -0.2
  96.0444 C5H6NO+ 2 96.0444 0.32
  96.0808 C6H10N+ 1 96.0808 0.63
  105.045 C6H5N2+ 2 105.0447 2.53
  111.9949 C5H3ClN+ 2 111.9949 0.53
  112.0213 C5H6NS+ 1 112.0215 -1.9
  130.0054 C5H5ClNO+ 3 130.0054 0.17
  153.0479 C7H9N2S+ 1 153.0481 -1.12
  155.0007 C6H4ClN2O+ 4 155.0007 0.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0385 541027.9 37
  67.0541 425925.5 29
  72.0444 7943093.5 549
  76.0182 5822804.5 403
  77.0384 397173.9 27
  79.0543 3300449.2 228
  80.0495 1248571.6 86
  84.9838 713799.1 49
  94.0652 14431402 999
  95.0492 2791966.8 193
  95.0729 1829568.1 126
  96.0444 653479.4 45
  96.0808 1078025.6 74
  105.045 1109443 76
  111.9949 5020128.5 347
  112.0213 1112561.8 77
  130.0054 10214625 707
  153.0479 496145.8 34
  155.0007 530161.7 36
//
